N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide

C25H25ClN6O — CID 144832719

IUPACN-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C25H25ClN6O/c1-15-9-11-16(12-10-15)24(33)28-17-5-4-6-18(13-17)29-25-27-14-20(26)23(30-25)22-19-7-2-3-8-21(19)31-32-22/h2-3,7-12,14,17-18H,4-6,13H2,1H3,(H,28,33)(H,31,32)(H,27,29,30)/t17-,18+/m0/s1
InChIKeyCFTOPVQUUUDFJO-ZWKOTPCHSA-N
MW460.97 g/mol
LogP5.13
Rot. Bonds5

About N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide

N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide (PubChem CID 144832719) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide
PubChem CID144832719
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C25H25ClN6O/c1-15-9-11-16(12-10-15)24(33)28-17-5-4-6-18(13-17)29-25-27-14-20(26)23(30-25)22-19-7-2-3-8-21(19)31-32-22/h2-3,7-12,14,17-18H,4-6,13H2,1H3,(H,28,33)(H,31,32)(H,27,29,30)/t17-,18+/m0/s1
InChIKeyCFTOPVQUUUDFJO-ZWKOTPCHSA-N
XLogP5.13
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118034097
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide
CID 161170977
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121291095
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
CID 158630954
(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
CID 144940843
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
CID 140738426
CID 140738426
4-amino-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide
CID 163771707
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129279073
benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate
CID 159200293

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide?
The IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide (CID 144832719) is N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide?
The InChIKey is CFTOPVQUUUDFJO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-15-9-11-16(12-10-15)24(33)28-17-5-4-6-18(13-17)29-25-27-14-20(26)23(30-25)22-19-7-2-3-8-21(19)31-32-22/h2-3,7-12,14,17-18H,4-6,13H2,1H3,(H,28,33)(H,31,32)(H,27,29,30)/t17-,18+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide?
N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide has a molecular weight of 460.97 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 144832719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).